2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile

C15H11N3S2 — CID 61359229

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H11N3S2/c16-8-10-3-1-2-4-11(10)9-19-15-18-13-6-5-12(17)7-14(13)20-15/h1-7H,9,17H2
InChIKeyPYYVSURKGFEEMI-UHFFFAOYSA-N
MW297.41 g/mol
LogP4.04
Rot. Bonds3

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 61359229) has the molecular formula C15H11N3S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID61359229
Molecular FormulaC15H11N3S2
Molecular Weight297.41 g/mol
Exact Mass297.04
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H11N3S2/c16-8-10-3-1-2-4-11(10)9-19-15-18-13-6-5-12(17)7-14(13)20-15/h1-7H,9,17H2
InChIKeyPYYVSURKGFEEMI-UHFFFAOYSA-N
XLogP4.04
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4666208
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 103049424
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile
CID 63081948
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-bromo-3-fluorobenzonitrile
CID 107539612
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 134085528

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile (CID 61359229) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is PYYVSURKGFEEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S2/c16-8-10-3-1-2-4-11(10)9-19-15-18-13-6-5-12(17)7-14(13)20-15/h1-7H,9,17H2.
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 297.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 61359229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).